LAMMPS (8 Feb 2023)
# AIMD test of two UO2 molecules with LATTE in MDI stand-alone mode

units           metal
atom_style      full

read_data       data.2uo2
Reading data file ...
  triclinic box = (0 0 0) to (10.8 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  6 atoms
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0        0        0       
  special bond factors coul:  0        0        0       
     0 = max # of 1-2 neighbors
     0 = max # of 1-3 neighbors
     0 = max # of 1-4 neighbors
     1 = max # of special neighbors
  special bonds CPU = 0.000 seconds
  read_data CPU = 0.002 seconds

velocity        all create 300.0 87287 loop geom

neighbor        1.0 bin
neigh_modify    every 1 delay 0 check yes

timestep        0.00025

fix             1 all nve

fix             2 all mdi/qm virial yes elements U O

thermo_style    custom step temp pe etotal press
thermo          5

#dump            1 all custom 1 dump.aimd.mpi #                id type x y z vx vy vz fx fy fz

mdi             plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK"                 extra latte.in.uo2 command "run 20"
run 20
WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2348)
WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
Per MPI rank memory allocation (min/avg/max) = 5.239 | 5.239 | 5.239 Mbytes
   Step          Temp          PotEng         TotEng         Press     
         0   300           -50.539026     -50.345136     -120197.58    
         5   349.9977      -50.576715     -50.350511     -119686.74    
        10   428.81071     -50.636477     -50.359336     -118824.24    
        15   532.96198     -50.716083     -50.371629     -117598.48    
        20   657.59195     -50.812448     -50.387446     -115993.96    
Loop time of 0.307869 on 1 procs for 20 steps with 6 atoms

Performance: 1.403 ns/day, 17.104 hours/ns, 64.963 timesteps/s, 389.776 atom-step/s
100.0% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0          | 0          | 0          |   0.0 |  0.00
Bond    | 1.987e-06  | 1.987e-06  | 1.987e-06  |   0.0 |  0.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 1.4031e-05 | 1.4031e-05 | 1.4031e-05 |   0.0 |  0.00
Output  | 4.9408e-05 | 4.9408e-05 | 4.9408e-05 |   0.0 |  0.02
Modify  | 0.30778    | 0.30778    | 0.30778    |   0.0 | 99.97
Other   |            | 2.062e-05  |            |       |  0.01

Nlocal:              6 ave           6 max           6 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:              2 ave           2 max           2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 0
Ave neighs/atom = 0
Ave special neighs/atom = 0
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:00
